N-[4-(2-aminophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C21H15F6N3O — CID 86670806

IUPACN-[4-(2-aminophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnccc1-c1ccccc1N
InChIInChI=1S/C21H15F6N3O/c1-30(18-11-29-7-6-16(18)15-4-2-3-5-17(15)28)19(31)12-8-13(20(22,23)24)10-14(9-12)21(25,26)27/h2-11H,28H2,1H3
InChIKeyCBRWSBONMJZUFS-UHFFFAOYSA-N
MW439.36 g/mol
LogP5.64
Rot. Bonds3

About N-[4-(2-aminophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

N-[4-(2-aminophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 86670806) has the molecular formula C21H15F6N3O and a molecular weight of 439.36 g/mol. Its IUPAC name is N-[4-(2-aminophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(2-aminophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID86670806
Molecular FormulaC21H15F6N3O
Molecular Weight439.36 g/mol
Exact Mass439.11
IUPAC NameN-[4-(2-aminophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnccc1-c1ccccc1N
InChIInChI=1S/C21H15F6N3O/c1-30(18-11-29-7-6-16(18)15-4-2-3-5-17(15)28)19(31)12-8-13(20(22,23)24)10-14(9-12)21(25,26)27/h2-11H,28H2,1H3
InChIKeyCBRWSBONMJZUFS-UHFFFAOYSA-N
XLogP5.64
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.36
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(2-aminophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 86670806) is N-[4-(2-aminophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(2-aminophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(2-aminophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnccc1-c1ccccc1N.
What is the InChIKey of N-[4-(2-aminophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is CBRWSBONMJZUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N3O/c1-30(18-11-29-7-6-16(18)15-4-2-3-5-17(15)28)19(31)12-8-13(20(22,23)24)10-14(9-12)21(25,26)27/h2-11H,28H2,1H3.
What are the key properties of N-[4-(2-aminophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[4-(2-aminophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 439.36 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 86670806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).